4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid

C13H16FNO2S — CID 18538508

IUPAC4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyVTPNJSMWASAJJZ-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.31
Rot. Bonds3

About 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid

4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 18538508) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID18538508
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyVTPNJSMWASAJJZ-UHFFFAOYSA-N
XLogP3.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Cyclopropyl-ethyl)-4-(4-fluoro-phenylsulfanylmethyl)-piperidine
CID 15147193
Methyl 4-({2-[(4-fluorophenyl)sulfanyl]acetamido}methyl)piperidine-1-carboxylate
CID 49688809
1-(3,5-Dimethylpiperidin-1-yl)-2-phenylsulfanylethanone
CID 2916137
1-(Cyclopropylmethyl)-4-[(4-fluorophenyl)sulfanylmethyl]piperidine
CID 10401389
4-(4-Fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
4-[3-(Trifluoromethyl)phenyl]sulfanylpiperidine-1-carboxylic acid
CID 10688636
tert-Butyl 4-((4-fluorophenyl)thio)piperidine-1-carboxylate
CID 10881491
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
Ethyl 4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 15389205
4-(2-(4-Fluorophenylthio)eth-1-yl)-1-tert-butoxycarbonylpiperidine
CID 18187481
1-[4-[2-(Benzenesulfinyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 18342563
1-[4-[2-(Benzenesulfonyl)ethyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 18342564

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid (CID 18538508) is 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CSc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is VTPNJSMWASAJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)18-9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid?
4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18538508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).